AtomMOF-data

Preprocessed datasets for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction.

Main repository: https://github.com/nayoung10/AtomMOF

Contents

This repository contains two datasets:

• bwdb/
• odac25/

Expected structure:

bwdb/
├── metal/
│   └── metal_lib_csp.pkl
├── bwdb_test_metadata.pkl
├── bwdb_test.lmdb
├── bwdb_train_metadata.pkl
├── bwdb_train.lmdb
├── bwdb_val_metadata.pkl
└── bwdb_val.lmdb

odac25/
├── metal/
│   └── metal_dict_train.pkl
├── odac25_test_metadata.pkl
├── odac25_test.lmdb
├── odac25_train_metadata.pkl
├── odac25_train.lmdb
├── odac25_val_metadata.pkl
├── odac25_val.lmdb
└── test_system_indices.pkl

Usage

Download with Hugging Face CLI:

hf download nayoung10/AtomMOF-data \
  --repo-type dataset \
  --include "bwdb/**" \
  --include "odac25/**" \
  --local-dir data

Citation

If you use this dataset, please cite:

@article{kim2026atommof,
  title={AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction},
  author={Kim, Nayoung and Kim, Honghui and Yu, Sihyun and Kim, Minkyu and Kim, Seongsu and Ahn, Sungsoo},
  journal={arXiv preprint arXiv:2602.07351},
  year={2026}
}